MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01723644

Type: Neutral
Formula: C₁₂H₁₃F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)CCNC(=O)C)cc1

InChI:

InChI=1/C12H13F3N2O2/c1-8(18)16-7-6-11(19)17-10-4-2-9(3-5-10)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4156 kcal/mol

Physical Properties
Molecular Weight: 274.242 g/mol	logS: -2.70537	SlogP: 2.4816	Reactive groups: 0

Topological Properties
Globularity: 0.0201022	Sterimol/B1: 2.60088	Sterimol/B2: 2.95006	Sterimol/B3: 3.45988
Sterimol/B4: 4.21272	Sterimol/L: 16.9598

Surface and Volume Properties
Accessible surface: 484.33	Positive charged surface: 250.901	Negative charged surface: 233.429	Volume: 231
Hydrophobic surface: 283.607	Hydrophilic surface: 200.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.